N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]pyridazine-3-carboxamide

• ChemBase编号: 731028
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2OC(C)C)NC(=O)c1nnccc1
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)c1cccnn1
• InChI: InChI=1S/C22H21N5O3/c1-14(2)30-19-8-4-7-18-20(19)21(24-22(28)17-6-5-13-23-25-17)26-27(18)15-9-11-16(29-3)12-10-15/h4-14H,1-3H3,(H,24,26,28)
• InChIKey: MPUYJICDOYJLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]pyridazine-3-carboxamide
• IUPAC传统名: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]pyridazine-3-carboxamide
• 别名: N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2758665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4107242
• LogD (pH = 7.4): 3.4101841
• Log P: 3.410733
• 摩尔折射率: 116.0226 cm^3
• 极化性: 44.464077 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.75
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6